(3S)-1-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methylpyrrolidine-3-sulfonamide

C15H22N2O3S — CID 167904772

IUPAC(3S)-1-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methylpyrrolidine-3-sulfonamide
SMILESCNS(=O)(=O)[C@H]1CCN(C[C@@H]2Cc3ccccc3CO2)C1
InChIInChI=1S/C15H22N2O3S/c1-16-21(18,19)15-6-7-17(10-15)9-14-8-12-4-2-3-5-13(12)11-20-14/h2-5,14-16H,6-11H2,1H3/t14-,15-/m0/s1
InChIKeyWRTIPPANIPHGKZ-GJZGRUSLSA-N
MW310.42 g/mol
LogP0.75
Rot. Bonds4

About (3S)-1-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methylpyrrolidine-3-sulfonamide

(3S)-1-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methylpyrrolidine-3-sulfonamide (PubChem CID 167904772) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is (3S)-1-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methylpyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name(3S)-1-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methylpyrrolidine-3-sulfonamide
PubChem CID167904772
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name(3S)-1-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methylpyrrolidine-3-sulfonamide
SMILESCNS(=O)(=O)[C@H]1CCN(C[C@@H]2Cc3ccccc3CO2)C1
InChIInChI=1S/C15H22N2O3S/c1-16-21(18,19)15-6-7-17(10-15)9-14-8-12-4-2-3-5-13(12)11-20-14/h2-5,14-16H,6-11H2,1H3/t14-,15-/m0/s1
InChIKeyWRTIPPANIPHGKZ-GJZGRUSLSA-N
XLogP0.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methylpyrrolidine-3-sulfonamide?
The IUPAC name of (3S)-1-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methylpyrrolidine-3-sulfonamide (CID 167904772) is (3S)-1-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methylpyrrolidine-3-sulfonamide.
What is the SMILES notation for (3S)-1-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methylpyrrolidine-3-sulfonamide?
The canonical SMILES for (3S)-1-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methylpyrrolidine-3-sulfonamide is CNS(=O)(=O)[C@H]1CCN(C[C@@H]2Cc3ccccc3CO2)C1.
What is the InChIKey of (3S)-1-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methylpyrrolidine-3-sulfonamide?
The InChIKey is WRTIPPANIPHGKZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-16-21(18,19)15-6-7-17(10-15)9-14-8-12-4-2-3-5-13(12)11-20-14/h2-5,14-16H,6-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of (3S)-1-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methylpyrrolidine-3-sulfonamide?
(3S)-1-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methylpyrrolidine-3-sulfonamide has a molecular weight of 310.42 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methylpyrrolidine-3-sulfonamide is sourced from PubChem (CID 167904772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).